tert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate

C16H34N4O2 — CID 103387457

IUPACtert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NCCCN1CCN(C)CC1
InChIInChI=1S/C16H34N4O2/c1-14(13-18-15(21)22-16(2,3)4)17-7-6-8-20-11-9-19(5)10-12-20/h14,17H,6-13H2,1-5H3,(H,18,21)
InChIKeyOTHRTYPFFGLTNE-UHFFFAOYSA-N
MW314.47 g/mol
LogP1.13
Rot. Bonds7

About tert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate

tert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate (PubChem CID 103387457) has the molecular formula C16H34N4O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate
PubChem CID103387457
Molecular FormulaC16H34N4O2
Molecular Weight314.47 g/mol
Exact Mass314.27
IUPAC Nametert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NCCCN1CCN(C)CC1
InChIInChI=1S/C16H34N4O2/c1-14(13-18-15(21)22-16(2,3)4)17-7-6-8-20-11-9-19(5)10-12-20/h14,17H,6-13H2,1-5H3,(H,18,21)
InChIKeyOTHRTYPFFGLTNE-UHFFFAOYSA-N
XLogP1.13
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate
CID 86921647
tert-butyl N-[2-(3-methylsulfinylpropylamino)propyl]carbamate
CID 103391026
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]propyl]carbamate
CID 103387449
tert-butyl N-[(2S)-2-(ethylamino)propyl]carbamate
CID 59438683
tert-butyl N-[2-(2-methylsulfinylethylamino)propyl]carbamate
CID 103390998
tert-butyl N-[2-(2-methoxyethylamino)propyl]carbamate
CID 103386968
tert-butyl N-[2-[3-(cyclopropylmethoxy)propylamino]propyl]carbamate
CID 103387621
tert-butyl N-[2-(3,3,3-trifluoropropylamino)propyl]carbamate
CID 103389896
2-[3-(4-methylpiperazin-1-yl)propylamino]propanoic acid
CID 66172084
tert-butyl N-[2-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]propyl]carbamate
CID 103387657
tert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate
CID 169093880

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate (CID 103387457) is tert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)NCCCN1CCN(C)CC1.
What is the InChIKey of tert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate?
The InChIKey is OTHRTYPFFGLTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2/c1-14(13-18-15(21)22-16(2,3)4)17-7-6-8-20-11-9-19(5)10-12-20/h14,17H,6-13H2,1-5H3,(H,18,21).
What are the key properties of tert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate?
tert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate has a molecular weight of 314.47 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate is sourced from PubChem (CID 103387457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).